The dispersion energy is currently only added to the nuclear repulsion, however PySCF provides with the scf_summary dictionary in the mf object a way to record the individual contributions. It would be useful for if the PySCF wrapper could record the dispersion energy in scf_summary["dispersion"].
The dispersion energy is currently only added to the nuclear repulsion, however PySCF provides with the
scf_summarydictionary in themfobject a way to record the individual contributions. It would be useful for if the PySCF wrapper could record the dispersion energy inscf_summary["dispersion"].